(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide

C20H15N3O3S — CID 8827673

About (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide

(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide (PubChem CID 8827673) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide
• PubChem CID: 8827673
• Molecular Formula: C20H15N3O3S
• Molecular Weight: 377.43 g/mol
• Exact Mass: 377.08
• IUPAC Name: (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide
• SMILES: Cc1cccc(/C=C(\C#N)C(=O)Nc2nc(-c3ccc(O)c(O)c3)cs2)c1
• InChI: InChI=1S/C20H15N3O3S/c1-12-3-2-4-13(7-12)8-15(10-21)19(26)23-20-22-16(11-27-20)14-5-6-17(24)18(25)9-14/h2-9,11,24-25H,1H3,(H,22,23,26)/b15-8+
• InChIKey: FWKGVSGTPCOPLD-OVCLIPMQSA-N
• XLogP: 4.08
• TPSA: 106.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.43
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide (CID 8827673) is (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(/C=C(\C#N)C(=O)Nc2nc(-c3ccc(O)c(O)c3)cs2)c1.

What is the InChIKey of (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide?

The InChIKey is FWKGVSGTPCOPLD-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-12-3-2-4-13(7-12)8-15(10-21)19(26)23-20-22-16(11-27-20)14-5-6-17(24)18(25)9-14/h2-9,11,24-25H,1H3,(H,22,23,26)/b15-8+.

What are the key properties of (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide?

(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 377.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 8827673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).